S-(4-fluoro-3-methylphenyl)-2-(3-methoxypiperidin-1-yl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 607018
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(NCC(=O)N1CC(OC)CCC1)c1cc(c(cc1)F)C
• Canonical SMILES: COC1CCCN(C1)C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C15H21FN2O4S/c1-11-8-13(5-6-14(11)16)23(20,21)17-9-15(19)18-7-3-4-12(10-18)22-2/h5-6,8,12,17H,3-4,7,9-10H2,1-2H3
• InChIKey: COVSACABRSHDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(4-fluoro-3-methylphenyl)-2-(3-methoxypiperidin-1-yl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: S-(4-fluoro-3-methylphenyl)-2-(3-methoxypiperidin-1-yl)-2-oxoethanesulfonamido
• 别名: 4-fluoro-N-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-3-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.77988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99603766
• LogD (pH = 7.4): 0.9944571
• Log P: 0.9960578
• 摩尔折射率: 84.3251 cm^3
• 极化性: 33.063034 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3